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	hartrees
Energy at 0K	-45.603295
Energy at 298.15K	-45.608044
Nuclear repulsion energy	66.106744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3658	3542	31.23
2	A'	3196	3095	17.94
3	A'	3072	2975	4.26
4	A'	1698	1645	255.36
5	A'	1485	1438	28.01
6	A'	1427	1382	44.49
7	A'	1324	1282	69.62
8	A'	1165	1128	172.32
9	A'	996	965	97.40
10	A'	841	814	11.29
11	A'	548	531	42.33
12	A'	404	391	6.14
13	A"	3151	3052	17.28
14	A"	1486	1439	17.95
15	A"	1082	1048	10.53
16	A"	639	619	166.29
17	A"	534	517	29.54
18	A"	88	85	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.167	-0.806	0.000
C2	0.000	0.175	0.000
O3	0.061	1.423	0.000
H4	2.112	-0.246	0.000
H5	1.107	-1.454	0.890
H6	1.107	-1.454	-0.890
O7	-1.231	-0.501	0.000
H8	-1.979	0.145	0.000

	C1	C2	O3	H4	H5	H6	O7	H8
C1		1.5244	2.4883	1.0981	1.1023	1.1023	2.4172	3.2869
C2	1.5244		1.2500	2.1534	2.1611	2.1611	1.4042	1.9795
O3	2.4883	1.2500		2.6441	3.1879	3.1879	2.3181	2.4081
H4	1.0981	2.1534	2.6441		1.8052	1.8052	3.3523	4.1098
H5	1.1023	2.1611	3.1879	1.8052		1.7798	2.6770	3.5883
H6	1.1023	2.1611	3.1879	1.8052	1.7798		2.6770	3.5883
O7	2.4172	1.4042	2.3181	3.3523	2.6770	2.6770		0.9888
H8	3.2869	1.9795	2.4081	4.1098	3.5883	3.5883	0.9888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.220	C1	C2	O7	111.183
C2	C1	H4	109.317	C2	C1	H5	109.671
C2	C1	H6	109.671	C2	O7	H8	110.421
O3	C2	O7	121.597	H4	C1	H5	110.246
H4	C1	H6	110.246	H5	C1	H6	107.669

All results from a given calculation for CH₃COOH (Acetic acid)

using model chemistry: B3LYP/CEP-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.320
2	C	-0.137
3	O	-0.106
4	H	0.180
5	H	0.170
6	H	0.170
7	O	-0.334
8	H	0.379

	x	y	z	Total
	-0.024	-1.837	0.000	1.837
CHELPG
AIM
ESP

	x	y	z
x	4.538	-0.118	0.000
y	-0.118	4.824	0.000
z	0.000	0.000	2.707

<r²>	62.531
(<r²>)^1/2	7.908

All results from a given calculation for CH3COOH (Acetic acid)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CH₃COOH (Acetic acid)